Modeling of diameter-dependent Fe and Co ultrathin nanowires from first-principles calculations
文献信息
Shivam Kansara, Sanjeev K. Gupta, Yogesh Sonvane, Igor Lukačević
We present the electronic, magnetic, thermoelectric and optical properties of ferromagnetic metal nanowires (NWs) made of iron (Fe) and cobalt (Co) atoms using a first principles approach. Each property has been investigated as a function of atomic arrangement and nanowire diameter. Magnetic anisotropy is predicted originating from the spin–orbit coupling. Significant delocalization of electronic charge density is found in Fe nanowires with the increase in nanowire diameter, while the charge distribution anisotropy manifests in all the studied nanowire configurations. The thermoelectric properties exhibit strong coupling to the nanowire configuration and diameter. Thermal conductivity shows large divergence from the bulk iron and cobalt. The optical properties show the strongest increase for nanowires with large diameters. The theoretical modeling of configuration- and diameter-dependent nanowire properties serves as a cornerstone for future utilization of nanowire films in a variety of applications.
期刊推荐

Bioorganic & Medicinal Chemistry Letters

Polycyclic Aromatic Compounds

Journal of Asian Natural Products Research

Main Group Chemistry

NDT & E International

Heteroatom Chemistry

Medicinal Chemistry Research

Acta Metallurgica Sinica-English Letters

Biocatalysis and Biotransformation

Journal of the Indian Institute of Science
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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